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CAS 1224601-12-0 (S)-2-(32-azido-5-oxo-3,9,12,15,18,21,24,27,30-nonaoxa-6-azadotriacontanamido)-N-(4-(hydroxymethyl)phenyl)-6-(((4-methoxyphenyl)diphenylmethyl)amino)hexanamide molecular structure lightbox
CAS RN: 1224601-12-0

(S)-2-(32-azido-5-oxo-3,9,12,15,18,21,24,27,30-nonaoxa-6-azadotriacontanamido)-N-(4-(hydroxymethyl)phenyl)-6-(((4-methoxyphenyl)diphenylmethyl)amino)hexanamide

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Batchno.20251226 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1224601-12-0
  • Purity/Analytical Methods: >99.0%
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1224601-12-0 / (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide

Standard CAS: 1224601-12-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1224601-12-0
Multi CAS
No
Molecular Formula
C55H77N7O14
Molecular Weight
1060.200000
Exact Mass
1059.552850
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCCCC[C@@H](C(=O)NC4=CC=C(C=C4)CO)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C55H77N7O14/c1-67-50-21-17-48(18-22-50)55(46-10-4-2-5-11-46,47-12-6-3-7-13-47)58-23-9-8-14-51(54(66)60-49-19-15-45(42-63)16-20-49)61-53(65)44-76-43-52(64)57-24-26-68-28-30-70-32-34-72-36-38-74-40-41-75-39-37-73-35-33-71-31-29-69-27-25-59-62-56/h2-7,10-13,15-22,51,58,63H,8-9,14,23-44H2,1H3,(H,57,64)(H,60,66)(H,61,65)/t51-/m0/s1
InChIKey
PKUIBTBLKQVEJS-XHIZWQFQSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
24
Fraction Csp3
0.51
Rotatable bonds
45
H-bond acceptors
16
H-bond donors
5
Molar refractivity
284.93
TPSA
260.62

LogP / Solubility

WLOGP
4.94
MLOGP
4.45
XLogP3
3.8
Consensus LogP
4.4
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-11.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (100%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H361d (100%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P318, P319, P321, P331, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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